Mrv0541 05061309222D
27 26 0 0 0 0 999 V2000
-4.3164 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8296 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4006 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1151 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5440 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2585 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8296 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9730 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6874 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9730 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
12 10 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 11 1 0 0 0 0
17 16 1 0 0 0 0
18 9 1 0 0 0 0
19 2 1 0 0 0 0
19 12 1 0 0 0 0
19 14 1 0 0 0 0
20 3 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
21 4 1 0 0 0 0
21 15 1 0 0 0 0
22 17 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 22 1 0 0 0 0
26 23 2 0 0 0 0
27 18 1 0 0 0 0
27 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015819
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C
> <INCHI_IDENTIFIER>
InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)
> <INCHI_KEY>
PASMASQJCDKBJK-UHFFFAOYSA-N
> <FORMULA>
C23H42O4
> <MOLECULAR_WEIGHT>
382.5772
> <EXACT_MASS>
382.308309832
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
47.50983231608407
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid
> <ALOGPS_LOGP>
6.54
> <JCHEM_LOGP>
7.219170568
> <ALOGPS_LOGS>
-6.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929648
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0685656172432845
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
111.10749999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.84e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015819
> <GENERIC_NAME>
Lepidiumterpenyl ester
$$$$